1H-indole-2,3-dione;2-(methylamino)acetic acid

C11H12N2O4 — CID 69118743

IUPAC1H-indole-2,3-dione;2-(methylamino)acetic acid
SMILESCNCC(=O)O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4-2-3(5)6/h1-4H,(H,9,10,11);4H,2H2,1H3,(H,5,6)
InChIKeyXDNNKRJTDLTHDO-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.11
Rot. Bonds2

About 1H-indole-2,3-dione;2-(methylamino)acetic acid

1H-indole-2,3-dione;2-(methylamino)acetic acid (PubChem CID 69118743) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1H-indole-2,3-dione;2-(methylamino)acetic acid.

Molecular Properties

Compound Name1H-indole-2,3-dione;2-(methylamino)acetic acid
PubChem CID69118743
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1H-indole-2,3-dione;2-(methylamino)acetic acid
SMILESCNCC(=O)O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4-2-3(5)6/h1-4H,(H,9,10,11);4H,2H2,1H3,(H,5,6)
InChIKeyXDNNKRJTDLTHDO-UHFFFAOYSA-N
XLogP0.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-2,3-dione;2-(methylamino)acetic acid?
The IUPAC name of 1H-indole-2,3-dione;2-(methylamino)acetic acid (CID 69118743) is 1H-indole-2,3-dione;2-(methylamino)acetic acid.
What is the SMILES notation for 1H-indole-2,3-dione;2-(methylamino)acetic acid?
The canonical SMILES for 1H-indole-2,3-dione;2-(methylamino)acetic acid is CNCC(=O)O.O=C1Nc2ccccc2C1=O.
What is the InChIKey of 1H-indole-2,3-dione;2-(methylamino)acetic acid?
The InChIKey is XDNNKRJTDLTHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4-2-3(5)6/h1-4H,(H,9,10,11);4H,2H2,1H3,(H,5,6).
What are the key properties of 1H-indole-2,3-dione;2-(methylamino)acetic acid?
1H-indole-2,3-dione;2-(methylamino)acetic acid has a molecular weight of 236.23 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-2,3-dione;2-(methylamino)acetic acid is sourced from PubChem (CID 69118743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).